2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methoxy-3-methyl-1H-indole

• ChemBase编号: 682892
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C22H24N2O3/c1-4-15-6-5-7-17(10-15)27-18-12-24(13-18)22(25)21-14(2)19-11-16(26-3)8-9-20(19)23-21/h5-11,18,23H,4,12-13H2,1-3H3
• InChIKey: URFRVDCDIQAMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methoxy-3-methyl-1H-indole
• IUPAC传统名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methoxy-3-methyl-1H-indole
• 别名: 2-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-5-methoxy-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.786376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.136033
• LogD (pH = 7.4): 4.136033
• Log P: 4.136033
• 摩尔折射率: 105.2938 cm^3
• 极化性: 41.330574 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.11
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5